ACCESSION: MSBNK-NaToxAq-NA000844
RECORD_TITLE: Matairesinol; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 17
CH$NAME: Matairesinol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H22O6
CH$EXACT_MASS: 358.1416
CH$SMILES: COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O
CH$IUPAC: InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
CH$LINK: INCHIKEY
MATGKVZWFZHCLI-LSDHHAIUSA-N
CH$LINK: PUBCHEM
CID:119205
CH$LINK: COMPTOX
DTXSID40920490
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.292 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 147.0803
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-0006-0349000000-ef2cee7e29489bf18492
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0361 C7H6O2+ 1 122.0362 -1.18
131.0491 C9H7O+ 1 131.0491 -0.06
137.0596 C8H9O2+ 1 137.0597 -0.76
149.0596 C9H9O2+ 1 149.0597 -0.77
151.0389 C8H7O3+ 1 151.039 -0.34
163.0752 C10H11O2+ 1 163.0754 -1.03
177.0906 C11H13O2+ 1 177.091 -2.02
179.0701 C10H11O3+ 1 179.0703 -0.94
189.0911 C12H13O2+ 1 189.091 0.29
191.0701 C11H11O3+ 1 191.0703 -0.99
203.0701 C12H11O3+ 1 203.0703 -0.86
205.0858 C12H13O3+ 1 205.0859 -0.82
217.0859 C13H13O3+ 1 217.0859 -0.25
221.0808 C12H13O4+ 1 221.0808 -0.32
223.0963 C12H15O4+ 1 223.0965 -0.79
235.0963 C13H15O4+ 1 235.0965 -0.67
263.1069 C18H15O2+ 1 263.1067 1.03
281.1171 C18H17O3+ 1 281.1172 -0.38
291.1014 C19H15O3+ 1 291.1016 -0.59
295.1327 C19H19O3+ 1 295.1329 -0.66
305.117 C20H17O3+ 1 305.1172 -0.76
309.1119 C19H17O4+ 1 309.1121 -0.7
323.1275 C20H19O4+ 1 323.1278 -0.96
341.1381 C20H21O5+ 1 341.1384 -0.79
359.1495 C20H23O6+ 1 359.1489 1.67
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
122.0361 17258.5 14
131.0491 11744.5 9
137.0596 408103 336
149.0596 3639.7 3
151.0389 27315.5 22
163.0752 51728.3 42
177.0906 4267 3
179.0701 5948.2 4
189.0911 2289.5 1
191.0701 44361.9 36
203.0701 36766.8 30
205.0858 51563.1 42
217.0859 14170.3 11
221.0808 51698.6 42
223.0963 370777.8 305
235.0963 141505 116
263.1069 4241.9 3
281.1171 5588.9 4
291.1014 51627.7 42
295.1327 12376.9 10
305.117 49448.4 40
309.1119 23130.3 19
323.1275 170263.9 140
341.1381 1210483.1 999
359.1495 1812.5 1
//
